Machine Learning (ML) for Ligand Based Virtual Screening (LB-VS) is an important in-silico tool for discovering new drugs in a faster and cost-effective manner, especially for emerging diseases such as COVID-19. In this paper, we propose a general-purpose framework combining a classical Support Vector Classifier (SVC) algorithm with quantum kernel estimation for LB-VS on real-world databases, and we argue in favor of its prospective quantum advantage. Indeed, we heuristically prove that our quantum integrated workflow can, at least in some relevant instances, provide a tangible advantage compared to state-of-art classical algorithms operating on the same datasets, showing strong dependence on target and features selection method. Finally, we test our algorithm on IBM Quantum processors using ADRB2 and COVID-19 datasets, showing that hardware simulations provide results in line with the predicted performances and can surpass classical equivalents.
Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks
ELLIS Unit at the LIT AI Lab, Johannes Kepler University Linz（林茨约翰内斯·开普勒大学 LIT AI 实验室 ELLIS 单元）；Institute for Machine Learning, Johannes Kepler University Linz（林茨约翰内斯·开普勒大学机器学习研究所）
Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINT
University of Pittsburgh（匹兹堡大学）；Carnegie Mellon University（卡内基梅隆大学）；Mohamed Bin Zayed University of Artificial Intelligence（穆罕默德·本·扎耶德人工智能大学）；Petuum Inc.（Petuum公司）
Assay2Mol: large language model-based drug design using BioAssay context
Department of Computer Sciences, University of Wisconsin-Madison（威斯康星大学麦迪逊分校计算机科学系）；Morgridge Institute for Research（摩尔格德研究所）；Drug Development Core, Small Molecule Screening Facility, University of Wisconsin Carbone Cancer Center, University of Wisconsin-Madison（威斯康星大学卡本癌症中心药物开发核心、小分子筛选设施）；Department of Biostatistics and Medical Informatics, University of Wisconsin-Madison（威斯康星大学麦迪逊分校生物统计学与医学信息学系）
Department of Computer and Data Sciences, Case Western Reserve University（计算机与数据科学系，凯斯西储大学）；Case Western Reserve University（凯斯西储大学）；Department of Biochemistry, Case Western Reserve University（生物化学系，凯斯西储大学）；Center for RNA Science and Therapeutics, Case Western Reserve University（RNA科学与治疗中心，凯斯西储大学）；Department of Biomedical Engineering, Case Western Reserve University（生物医学工程系，凯斯西储大学）
Empowering Chemical Structures with Biological Insights for Scalable Phenotypic Virtual Screening
State Key Laboratory of Chemo and Biosensing, College of Computer Science and Electronic Engineering（化学与生物传感国家重点实验室，计算机科学与电子工程学院；教育部长江超级计算与人工智能融合计算重点实验室）；The Ministry of Education Key Laboratory of Fusion Computing of Supercomputing and Artificial Intelligence（湖南大学）；Hunan University（人工智能与计算机科学学院）；School of Artificial Intelligence and Computer Science（江南大学）；Jiangnan University（计算机科学系）；Department of Computer Science（筑波大学）；University of Tsukuba（中医学学院）；School of Chinese Medicine（香港 Baptist 大学）；Hong Kong Baptist University（信息学院，国家健康与医学数据科学研究院）；School of Informatics, National Institute for Data Science in Health and Medicine
HiF-DTA: Hierarchical Feature Learning Network for Drug-Target Affinity Prediction
School of Software Engineering Huazhong University of Science（软件工程学院 华中科技大学）；Faculty of Data Science City University of Macau Macau, China（数据科学学院 澳门城市大学）；Union Hospital, Tongji Medical College Huazhong University of Science（同济医学院附属医院 华中科技大学）
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery
University of Tokyo（东京大学）；International Research Center for Neurointelligence（国际神经智能研究中心）；RIKEN Center for Biosystems Dynamics Research（理化学研究所生物系统动力学研究中心）
How Evaluation Choices Distort the Outcome of Generative Drug Discovery
Institute for Complex Molecular Systems（复杂分子系统研究所）；Dept. Biomedical Engineering, Eindhoven University of Technology, Eindhoven, The Netherlands（生物医学工程系，埃因霍温理工大学，埃因霍温，荷兰）；Centre for Living Technologies, Alliance TU/e, WUR, UU, UMC Utrecht, The Netherlands（生命技术中心，联盟TU/e，WUR，UU，乌得勒支大学医疗中心，荷兰）
